ChemSpider 2D Image | (1R,2R,4S,6R)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl 3,4,5-trihydroxybenzoate | C24H24O13

(1R,2R,4S,6R)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC24H24O13
  • Average mass520.440 Da
  • Monoisotopic mass520.121704 Da
  • ChemSpider ID9126661

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,2R,4S,6R)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(1R,2R,4S,6R)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (1R,2R,4S,6R)-2-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-4,6-dihydroxy-4-(méthoxycarbonyl)cyclohexyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester [ACD/Index Name]
(1R,2R,4S,6R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl 3,4,5-trihydroxybenzoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL459400/
methyl 4-O-galloylchlorogenate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 823.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.5±3.0 kJ/mol
Flash Point: 280.1±27.8 °C
Index of Refraction: 1.710
Molar Refractivity: 121.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.19
ACD/KOC (pH 5.5): 183.06
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.02
ACD/KOC (pH 7.4): 126.10
Polar Surface Area: 221 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 105.3±5.0 dyne/cm
Molar Volume: 310.0±5.0 cm3

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